Materials Data on BaZnIn3 by Materials Project

Abstract

BaZnIn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to four equivalent Zn and twelve In atoms. All Ba–Zn bond lengths are 3.68 Å. There are a spread of Ba–In bond distances ranging from 3.67–3.99 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Ba and five In atoms. There are one shorter (2.71 Å) and four longer (2.88 Å) Zn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Ba, two equivalent Zn, and two equivalent In atoms. Both In–In bond lengths are 3.03 Å. In the second In site, In is bonded in a 1-coordinate geometry to four equivalent Ba, one Zn, and four equivalent In atoms.